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	hartrees
Energy at 0K	-797.279867
Energy at 298.15K	-797.281955
HF Energy	-797.279867
Nuclear repulsion energy	84.645165

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	2552	2552	2.28
2	A	864	864	0.01
3	A	504	504	0.17
4	A	451	451	12.30
5	B	2556	2556	8.06
6	B	865	865	7.77

Atom	x (Å)	y (Å)	z (Å)
S1	0.000	1.033	-0.055
S2	0.000	-1.033	-0.055
H3	0.956	1.239	0.888
H4	-0.956	-1.239	0.888

	S1	S2	H3	H4
S1		2.0652	1.3589	2.6386
S2	2.0652		2.6386	1.3589
H3	1.3589	2.6386		3.1293
H4	2.6386	1.3589	3.1293

Number	Element	Mulliken
1	S	-0.101
2	S	-0.101
3	H	0.101
4	H	0.101

All results from a given calculation for H₂S₂ (Disulfane)

using model chemistry: PBEPBEultrafine/cc-pV(T+d)Z

States and conformations

	Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
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Calc. vs exp. Bad Vib. HF vs MP2 Bad scale factors Low excited states Oddities NaCN Is not linear FAQ Help Units Choose Units Energy Bond length Rotational Constant Moment of Inertia Dipole and Quadrupole Polarizability Explanations Hartree cm-1 Debye Credits Just show me Show me a calculated geometry Summary Using older interface Limit Basis sets Method options List Recent molecules Choose a few Molecules Number of atoms By heavy atoms Diatomics InChI Deuterated Dimers Geometry Point group Point group count Bonds types Isodesmic reactions Bad point group Multiple conformers, states Vibrations Big anharmonicity Energy Enthalpy at 0 Kelvin Similar molecules Similar Isomers Cis/trans Tautomers Multiple conformers, states Ions, Dipoles, etc. List Ions Ionization changes point group Dipole Quadrupole Polarizability Proton Affinities Index of CCCBDB Feedback Error form Wants
You are here: Calculated > Energy > Optimized > Energy

	x	y	z
x	4.517	0.439	0.000
y	0.439	7.602	0.000
z	0.000	0.000	4.473

<r²>	57.254
(<r²>)^1/2	7.567

All results from a given calculation for H2S2 (Disulfane)

using model chemistry: PBEPBEultrafine/cc-pV(T+d)Z

States and conformations

All results from a given calculation for H₂S₂ (Disulfane)